3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one

C20H13BrF3NO3 — CID 67359272

IUPAC3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one
SMILESO=C1C(c2cc(Br)ccc2O)c2ccccc2N1Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C20H13BrF3NO3/c21-11-5-7-16(26)14(9-11)18-13-3-1-2-4-15(13)25(19(18)27)10-12-6-8-17(28-12)20(22,23)24/h1-9,18,26H,10H2
InChIKeyCJQAASGWBZYHJY-UHFFFAOYSA-N
MW452.23 g/mol
LogP5.45
Rot. Bonds3

About 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one

3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one (PubChem CID 67359272) has the molecular formula C20H13BrF3NO3 and a molecular weight of 452.23 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one
PubChem CID67359272
Molecular FormulaC20H13BrF3NO3
Molecular Weight452.23 g/mol
Exact Mass451.00
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one
SMILESO=C1C(c2cc(Br)ccc2O)c2ccccc2N1Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C20H13BrF3NO3/c21-11-5-7-16(26)14(9-11)18-13-3-1-2-4-15(13)25(19(18)27)10-12-6-8-17(28-12)20(22,23)24/h1-9,18,26H,10H2
InChIKeyCJQAASGWBZYHJY-UHFFFAOYSA-N
XLogP5.45
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one (CID 67359272) is 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one is O=C1C(c2cc(Br)ccc2O)c2ccccc2N1Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?
The InChIKey is CJQAASGWBZYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3NO3/c21-11-5-7-16(26)14(9-11)18-13-3-1-2-4-15(13)25(19(18)27)10-12-6-8-17(28-12)20(22,23)24/h1-9,18,26H,10H2.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?
3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one has a molecular weight of 452.23 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one is sourced from PubChem (CID 67359272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).